REINVENT [1]} is a smiles-based molecular generative model guided by an improved REINFORCE algorithm. We used the RNN model pretrained on a 1.5 million ZINC druglike molecule dataset. The pretrained model was provided by the original work https://github.com/MarcusOlivecrona/REINVENT. While the Cieplinksi et al. [2]} and Bender et al. [3]} utilized the SMINA docking program as its scoring function, we use QuickVina 2 docking program as a scoring function to reduce the computational cost.
